============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TYR 5 0.840 1.695 1.819 4.123 -99.200 -91.000 HIS 10 0.900 -7.680 -4.451 -0.873 -99.200 -91.000 PHE 25 1.000 2.221 -10.678 2.089 -99.200 -91.000 TYR 27 0.840 6.498 -0.144 -2.826 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gwpA10 GLY 1 HA2 -0.00 -0.05 0.19 -0.51 4.01 3.64 2gwpA10 GLY 1 HA3 -0.01 -0.07 0.16 -0.51 4.01 3.59 2gwpA10 LEU 2 H -0.02 0.09 0.08 -0.55 8.37 7.97 2gwpA10 LEU 2 HA -0.03 0.05 0.58 -0.75 4.35 4.20 2gwpA10 LEU 2 HB2 -0.05 -0.03 0.04 -0.04 1.64 1.57 2gwpA10 LEU 2 HB3 -0.06 0.12 0.03 -0.04 1.64 1.69 2gwpA10 LEU 2 HG -0.02 -0.06 0.03 -0.04 1.64 1.54 2gwpA10 LEU 2 HD13 -0.04 -0.00 -0.01 -0.04 0.93 0.84 2gwpA10 LEU 2 HD23 -0.03 0.01 0.01 -0.04 0.89 0.84 2gwpA10 LEU 3 H -0.05 0.12 0.19 -0.55 8.37 8.09 2gwpA10 LEU 3 HA -0.03 0.09 0.55 -0.75 4.35 4.21 2gwpA10 LEU 3 HB2 -0.02 0.01 0.16 -0.04 1.64 1.74 2gwpA10 LEU 3 HB3 -0.09 -0.02 0.06 -0.04 1.64 1.55 2gwpA10 LEU 3 HG 0.05 -0.04 0.01 -0.04 1.64 1.62 2gwpA10 LEU 3 HD13 0.06 -0.01 -0.09 -0.04 0.93 0.85 2gwpA10 LEU 3 HD23 0.03 0.01 0.03 -0.04 0.89 0.92 2gwpA10 CYS 4 H -0.04 0.22 0.25 -0.55 8.50 8.37 2gwpA10 CYS 4 HA -0.38 0.17 0.99 -0.75 4.58 4.60 2gwpA10 CYS 4 HB2 0.10 -0.03 0.01 -0.04 2.97 3.01 2gwpA10 CYS 4 HB3 0.02 -0.01 -0.03 -0.04 2.97 2.91 2gwpA10 TYR 5 H -0.24 0.82 0.40 -0.55 8.29 8.72 2gwpA10 TYR 5 HA 0.13 0.07 0.57 -0.75 4.56 4.59 2gwpA10 TYR 5 HB2 0.03 0.01 0.13 -0.04 3.06 3.19 2gwpA10 TYR 5 HB3 0.04 0.12 0.02 -0.04 2.98 3.11 2gwpA10 TYR 5 HD2 0.01 0.02 -0.30 -0.04 7.15 6.83 2gwpA10 TYR 5 HE2 -0.03 -0.06 -0.14 -0.04 6.85 6.59 2gwpA10 CYS 6 H 0.22 0.12 0.17 -0.55 8.50 8.47 2gwpA10 CYS 6 HA 0.23 0.17 0.70 -0.75 4.58 4.93 2gwpA10 CYS 6 HB2 0.12 0.02 0.03 -0.04 2.97 3.09 2gwpA10 CYS 6 HB3 0.06 -0.00 0.06 -0.04 2.97 3.05 2gwpA10 ARG 7 H 0.08 0.51 0.30 -0.55 8.46 8.79 2gwpA10 ARG 7 HA -0.13 0.12 0.70 -0.75 4.34 4.27 2gwpA10 ARG 7 HB2 0.06 0.03 -0.30 -0.04 1.90 1.65 2gwpA10 ARG 7 HB3 0.02 -0.07 -0.22 -0.04 1.80 1.49 2gwpA10 ARG 7 HG2 -0.08 -0.06 -0.03 -0.04 1.67 1.45 2gwpA10 ARG 7 HG3 -0.10 0.21 0.00 -0.04 1.67 1.74 2gwpA10 ARG 7 HD2 -0.16 -0.20 0.20 -0.04 3.22 3.02 2gwpA10 ARG 7 HD3 -0.16 0.05 0.08 -0.04 3.22 3.15 2gwpA10 LYS 8 H -0.20 0.18 0.16 -0.55 8.42 8.01 2gwpA10 LYS 8 HA -0.17 0.14 0.87 -0.75 4.32 4.41 2gwpA10 LYS 8 HB2 -0.17 -0.00 0.14 -0.04 1.87 1.79 2gwpA10 LYS 8 HB3 -0.09 0.06 0.04 -0.04 1.79 1.77 2gwpA10 LYS 8 HG2 -0.40 0.03 -0.01 -0.04 1.46 1.03 2gwpA10 LYS 8 HG3 -1.79 0.02 -0.09 -0.04 1.46 -0.44 2gwpA10 LYS 8 HD2 -0.47 -0.19 -0.10 -0.04 1.69 0.89 2gwpA10 LYS 8 HD3 -0.31 0.04 0.01 -0.04 1.68 1.38 2gwpA10 LYS 8 HE2 -1.09 -0.02 -0.16 -0.04 2.99 1.67 2gwpA10 LYS 8 HE3 -0.32 0.03 -0.09 -0.04 2.99 2.56 2gwpA10 GLY 9 H 0.16 0.70 0.34 -0.55 8.43 9.08 2gwpA10 GLY 9 HA2 0.13 0.00 0.47 -0.51 4.01 4.11 2gwpA10 GLY 9 HA3 0.17 0.09 0.56 -0.51 4.01 4.32 2gwpA10 HIS 10 H 0.08 0.67 -0.30 -0.55 8.41 8.31 2gwpA10 HIS 10 HA 0.04 -0.03 0.22 -0.75 4.63 4.10 2gwpA10 HIS 10 HB2 0.02 -0.12 0.11 -0.04 3.26 3.24 2gwpA10 HIS 10 HB3 0.03 0.22 -0.03 -0.04 3.20 3.38 2gwpA10 HIS 10 HD2 0.01 -0.07 -0.09 -0.04 6.97 6.77 2gwpA10 HIS 10 HE1 0.01 -0.05 -0.05 -0.04 7.75 7.62 2gwpA10 CYS 11 H 0.07 0.07 0.01 -0.55 8.50 8.10 2gwpA10 CYS 11 HA -0.03 0.06 0.27 -0.75 4.58 4.12 2gwpA10 CYS 11 HB2 0.01 0.08 -0.15 -0.04 2.97 2.86 2gwpA10 CYS 11 HB3 -0.01 -0.07 -0.09 -0.04 2.97 2.76 2gwpA10 LYS 12 H -0.02 0.05 0.05 -0.55 8.42 7.94 2gwpA10 LYS 12 HA -0.14 0.25 0.77 -0.75 4.32 4.44 2gwpA10 LYS 12 HB2 0.00 0.00 -0.05 -0.04 1.87 1.78 2gwpA10 LYS 12 HB3 -0.04 -0.03 0.12 -0.04 1.79 1.80 2gwpA10 LYS 12 HG2 -0.12 0.08 -0.05 -0.04 1.46 1.33 2gwpA10 LYS 12 HG3 -0.07 -0.06 -0.07 -0.04 1.46 1.22 2gwpA10 LYS 12 HD2 -0.05 0.01 -0.01 -0.04 1.69 1.60 2gwpA10 LYS 12 HD3 -0.11 0.02 -0.01 -0.04 1.68 1.54 2gwpA10 LYS 12 HE2 -0.15 0.02 -0.04 -0.04 2.99 2.78 2gwpA10 LYS 12 HE3 -0.07 0.00 -0.05 -0.04 2.99 2.82 2gwpA10 ARG 13 H -0.02 0.15 0.12 -0.55 8.46 8.16 2gwpA10 ARG 13 HA 0.01 0.06 0.43 -0.75 4.34 4.08 2gwpA10 ARG 13 HB2 0.01 0.01 0.16 -0.04 1.90 2.04 2gwpA10 ARG 13 HB3 0.00 0.01 0.15 -0.04 1.80 1.92 2gwpA10 ARG 13 HG2 0.01 0.01 0.05 -0.04 1.67 1.70 2gwpA10 ARG 13 HG3 0.01 0.01 0.02 -0.04 1.67 1.66 2gwpA10 ARG 13 HD2 0.01 0.00 -0.10 -0.04 3.22 3.09 2gwpA10 ARG 13 HD3 0.01 0.01 -0.03 -0.04 3.22 3.16 2gwpA10 GLY 14 H 0.00 0.21 0.24 -0.55 8.43 8.33 2gwpA10 GLY 14 HA2 -0.00 0.13 0.43 -0.51 4.01 4.06 2gwpA10 GLY 14 HA3 0.00 0.14 0.90 -0.51 4.01 4.54 2gwpA10 ASP 15 H -0.00 0.43 -0.27 -0.55 8.40 8.01 2gwpA10 ASP 15 HA -0.05 0.05 0.40 -0.75 4.63 4.28 2gwpA10 ASP 15 HB2 -0.01 0.01 -0.05 -0.04 2.71 2.62 2gwpA10 ASP 15 HB3 -0.05 -0.08 -0.15 -0.04 2.70 2.39 2gwpA10 ARG 16 H -0.10 0.19 0.09 -0.55 8.46 8.09 2gwpA10 ARG 16 HA -0.04 0.09 0.85 -0.75 4.34 4.50 2gwpA10 ARG 16 HB2 -0.05 0.03 -0.05 -0.04 1.90 1.79 2gwpA10 ARG 16 HB3 -0.09 0.12 0.15 -0.04 1.80 1.94 2gwpA10 ARG 16 HG2 -0.07 0.16 -0.23 -0.04 1.67 1.50 2gwpA10 ARG 16 HG3 -0.04 -0.07 0.07 -0.04 1.67 1.59 2gwpA10 ARG 16 HD2 -0.04 -0.03 -0.00 -0.04 3.22 3.11 2gwpA10 ARG 16 HD3 -0.06 0.01 -0.03 -0.04 3.22 3.10 2gwpA10 VAL 17 H -0.03 0.14 0.12 -0.55 8.24 7.92 2gwpA10 VAL 17 HA -0.05 0.02 0.54 -0.75 4.13 3.89 2gwpA10 VAL 17 HB -0.01 0.04 0.06 -0.04 2.12 2.17 2gwpA10 VAL 17 HG13 0.02 -0.01 -0.01 -0.04 0.97 0.92 2gwpA10 VAL 17 HG23 0.02 -0.02 0.04 -0.04 0.95 0.95 2gwpA10 ARG 18 H -0.11 0.54 0.51 -0.55 8.46 8.85 2gwpA10 ARG 18 HA -0.08 0.18 0.94 -0.75 4.34 4.63 2gwpA10 ARG 18 HB2 -0.69 0.05 -0.09 -0.04 1.90 1.13 2gwpA10 ARG 18 HB3 -0.18 -0.04 -0.06 -0.04 1.80 1.48 2gwpA10 ARG 18 HG2 -0.27 0.07 -0.32 -0.04 1.67 1.12 2gwpA10 ARG 18 HG3 -0.55 -0.01 -0.19 -0.04 1.67 0.88 2gwpA10 ARG 18 HD2 -0.10 0.04 0.02 -0.04 3.22 3.15 2gwpA10 ARG 18 HD3 -0.13 0.00 -0.07 -0.04 3.22 2.98 2gwpA10 GLY 19 H 0.04 0.41 0.38 -0.55 8.43 8.71 2gwpA10 GLY 19 HA2 0.08 0.08 0.37 -0.51 4.01 4.02 2gwpA10 GLY 19 HA3 0.15 0.10 0.48 -0.51 4.01 4.23 2gwpA10 THR 20 H 0.10 0.20 0.20 -0.55 8.28 8.22 2gwpA10 THR 20 HA 0.11 0.13 0.99 -0.75 4.39 4.87 2gwpA10 THR 20 HB 0.05 0.04 0.04 -0.04 4.32 4.42 2gwpA10 THR 20 HG23 0.05 0.01 0.01 -0.04 1.22 1.25 2gwpA10 CYS 21 H 0.14 0.70 0.27 -0.55 8.50 9.06 2gwpA10 CYS 21 HA 0.06 0.22 0.82 -0.75 4.58 4.92 2gwpA10 CYS 21 HB2 0.19 0.01 -0.50 -0.04 2.97 2.63 2gwpA10 CYS 21 HB3 0.27 -0.12 -0.45 -0.04 2.97 2.64 2gwpA10 GLY 22 H 0.13 0.32 0.21 -0.55 8.43 8.54 2gwpA10 GLY 22 HA2 -0.06 0.15 0.38 -0.51 4.01 3.97 2gwpA10 GLY 22 HA3 -0.16 0.06 0.34 -0.51 4.01 3.74 2gwpA10 ILE 23 H -0.39 0.20 0.10 -0.55 8.25 7.61 2gwpA10 ILE 23 HA -0.14 0.05 0.48 -0.75 4.18 3.82 2gwpA10 ILE 23 HB -0.17 0.05 0.08 -0.04 1.89 1.81 2gwpA10 ILE 23 HG12 -0.45 -0.03 0.15 -0.04 1.49 1.11 2gwpA10 ILE 23 HG13 -0.76 0.01 0.15 -0.04 1.21 0.57 2gwpA10 ILE 23 HG23 -0.12 0.01 0.06 -0.04 0.93 0.84 2gwpA10 ILE 23 HD13 -0.16 0.02 0.04 -0.04 0.88 0.74 2gwpA10 ARG 24 H -0.03 0.25 0.41 -0.55 8.46 8.54 2gwpA10 ARG 24 HA 0.09 0.05 0.35 -0.75 4.34 4.08 2gwpA10 ARG 24 HB2 0.04 -0.03 -0.08 -0.04 1.90 1.79 2gwpA10 ARG 24 HB3 0.15 0.19 0.20 -0.04 1.80 2.29 2gwpA10 ARG 24 HG2 0.09 0.01 0.10 -0.04 1.67 1.83 2gwpA10 ARG 24 HG3 0.16 -0.14 0.29 -0.04 1.67 1.94 2gwpA10 ARG 24 HD2 0.09 0.02 0.10 -0.04 3.22 3.40 2gwpA10 ARG 24 HD3 0.05 -0.01 0.08 -0.04 3.22 3.30 2gwpA10 PHE 25 H 0.13 0.43 -0.35 -0.55 8.34 8.00 2gwpA10 PHE 25 HA 0.05 0.26 1.04 -0.75 4.62 5.21 2gwpA10 PHE 25 HB2 0.03 -0.25 -0.10 -0.04 3.15 2.78 2gwpA10 PHE 25 HB3 0.05 0.07 -0.12 -0.04 3.06 3.02 2gwpA10 PHE 25 HD2 0.02 0.01 -0.63 -0.04 7.28 6.64 2gwpA10 PHE 25 HE2 0.01 0.01 -0.07 -0.04 7.38 7.30 2gwpA10 PHE 25 HZ 0.01 0.00 -0.05 -0.04 7.32 7.24 2gwpA10 LEU 26 H 0.15 0.83 0.27 -0.55 8.37 9.07 2gwpA10 LEU 26 HA 0.15 0.10 1.13 -0.75 4.35 4.98 2gwpA10 LEU 26 HB2 0.10 -0.04 -0.14 -0.04 1.64 1.52 2gwpA10 LEU 26 HB3 0.09 0.06 -0.07 -0.04 1.64 1.68 2gwpA10 LEU 26 HG 0.10 0.04 -0.07 -0.04 1.64 1.66 2gwpA10 LEU 26 HD13 0.13 0.01 -0.49 -0.04 0.93 0.54 2gwpA10 LEU 26 HD23 0.09 -0.01 -0.03 -0.04 0.89 0.91 2gwpA10 TYR 27 H 0.20 0.76 0.15 -0.55 8.29 8.85 2gwpA10 TYR 27 HA 0.06 0.18 0.77 -0.75 4.56 4.82 2gwpA10 TYR 27 HB2 0.05 0.07 -0.35 -0.04 3.06 2.79 2gwpA10 TYR 27 HB3 0.03 -0.15 -0.17 -0.04 2.98 2.65 2gwpA10 TYR 27 HD2 0.02 -0.00 -0.21 -0.04 7.15 6.92 2gwpA10 TYR 27 HE2 -0.01 0.00 -0.18 -0.04 6.85 6.63 2gwpA10 CYS 28 H 0.05 0.68 0.32 -0.55 8.50 9.01 2gwpA10 CYS 28 HA -0.24 0.22 1.03 -0.75 4.58 4.83 2gwpA10 CYS 28 HB2 -0.01 0.02 -0.13 -0.04 2.97 2.81 2gwpA10 CYS 28 HB3 -0.08 -0.07 -0.16 -0.04 2.97 2.62 2gwpA10 CYS 29 H -0.22 0.55 0.29 -0.55 8.50 8.57 2gwpA10 CYS 29 HA -0.45 0.17 1.00 -0.75 4.58 4.55 2gwpA10 CYS 29 HB2 -0.19 -0.06 0.10 -0.04 2.97 2.77 2gwpA10 CYS 29 HB3 -0.20 0.29 0.06 -0.04 2.97 3.08 2gwpA10 PRO 30 HA -0.07 -0.06 0.28 -0.51 4.44 4.08 2gwpA10 PRO 30 HB2 -0.02 0.05 -0.19 -0.04 2.28 2.09 2gwpA10 PRO 30 HB3 0.03 -0.04 -0.06 -0.04 2.02 1.90 2gwpA10 PRO 30 HG2 -0.12 0.05 0.05 -0.04 2.03 1.97 2gwpA10 PRO 30 HG3 -0.07 0.00 -0.05 -0.04 2.03 1.86 2gwpA10 PRO 30 HD2 -0.46 0.56 0.08 -0.04 3.68 3.81 2gwpA10 PRO 30 HD3 -0.92 0.03 -0.02 -0.04 3.65 2.69 2gwpA10 ARG 31 H -0.04 0.58 0.22 -0.55 8.46 8.68 2gwpA10 ARG 31 HA -0.04 0.17 0.89 -0.75 4.34 4.60 2gwpA10 ARG 31 HB2 -0.02 0.05 0.25 -0.04 1.90 2.14 2gwpA10 ARG 31 HB3 -0.02 -0.05 0.04 -0.04 1.80 1.72 2gwpA10 ARG 31 HG2 -0.05 0.07 -0.05 -0.04 1.67 1.60 2gwpA10 ARG 31 HG3 -0.03 -0.06 -0.01 -0.04 1.67 1.53 2gwpA10 ARG 31 HD2 -0.06 0.11 -0.19 -0.04 3.22 3.05 2gwpA10 ARG 31 HD3 -0.05 -0.03 -0.06 -0.04 3.22 3.04 2gwpA10 ARG 32 H -0.01 0.27 0.16 -0.55 8.46 8.33 2gwpA10 ARG 32 HA -0.00 0.11 0.19 -0.75 4.34 3.88 2gwpA10 ARG 32 HB2 -0.01 0.19 -0.33 -0.04 1.90 1.71 2gwpA10 ARG 32 HB3 -0.01 -0.03 -0.01 -0.04 1.80 1.71 2gwpA10 ARG 32 HG2 -0.00 0.05 0.11 -0.04 1.67 1.79 2gwpA10 ARG 32 HG3 -0.00 -0.01 0.03 -0.04 1.67 1.64 2gwpA10 ARG 32 HD2 -0.00 -0.02 0.03 -0.04 3.22 3.18 2gwpA10 ARG 32 HD3 -0.00 -0.02 0.05 -0.04 3.22 3.21